Information card for entry 1513367

Structure parameters

• Formula: C15 H24 O8
• Calculated formula: C15 H24 O8
• SMILES: C1(=C[C@@H]2[C@]([C@@H]([C@@H]1O)O)([C@]1([C@@H]([C@H]([C@H]([C@]31CO3)O2)O)O)C)CO)C.O
• Title of publication: Isolation and structure elucidation of pentahydroxyscirpene, a trichothecene fusarium mycotoxin.
• Authors of publication: Fruhmann, Philipp; Mikula, Hannes; Wiesenberger, Gerlinde; Varga, Elisabeth; Lumpi, Daniel; Stöger, Berthold; Häubl, Georg; Lemmens, Marc; Berthiller, Franz; Krska, Rudolf; Adam, Gerhard; Hametner, Christian; Fröhlich, Johannes
• Journal of publication: Journal of natural products
• Year of publication: 2014
• Journal volume: 77
• Journal issue: 1
• Pages of publication: 188 - 192
• a: 6.8307 ± 0.0005 Å
• b: 14.3712 ± 0.0011 Å
• c: 15.256 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1497.61 ± 0.19 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0472
• Weighted residual factors for all reflections included in the refinement: 0.0476
• Goodness-of-fit parameter for significantly intense reflections: 2.83
• Goodness-of-fit parameter for all reflections included in the refinement: 2.73
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No